[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane

C31H42BrNO2Sn — CID 46180587

About [(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane

[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane (PubChem CID 46180587) has the molecular formula C31H42BrNO2Sn and a molecular weight of 659.30 g/mol. Its IUPAC name is [(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane.

Molecular Properties

• Compound Name: [(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane
• PubChem CID: 46180587
• Molecular Formula: C31H42BrNO2Sn
• Molecular Weight: 659.30 g/mol
• Exact Mass: 659.14
• IUPAC Name: [(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane
• SMILES: CCCC[Sn](CCCC)(CCCC)c1ccc2c(c1)N[C@@H](c1cc3c(cc1Br)OCO3)[C@H]1CC=C[C@@H]21
• InChI: InChI=1S/C19H15BrNO2.3C4H9.Sn/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19;3*1-3-4-2;/h1,3-5,7-9,11,13,19,21H,6,10H2;3*1,3-4H2,2H3;/t11-,13-,19+;;;;/m0..../s1
• InChIKey: RWDWFXDHQYGZHK-BHMIARKRSA-N
• XLogP: 9.06
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.30
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane?

The IUPAC name of [(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane (CID 46180587) is [(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane.

What is the SMILES notation for [(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane?

The canonical SMILES for [(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane is CCCC[Sn](CCCC)(CCCC)c1ccc2c(c1)N[C@@H](c1cc3c(cc1Br)OCO3)[C@H]1CC=C[C@@H]21.

What is the InChIKey of [(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane?

The InChIKey is RWDWFXDHQYGZHK-BHMIARKRSA-N. The full InChI is InChI=1S/C19H15BrNO2.3C4H9.Sn/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19;3*1-3-4-2;/h1,3-5,7-9,11,13,19,21H,6,10H2;3*1,3-4H2,2H3;/t11-,13-,19+;;;;/m0..../s1.

What are the key properties of [(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane?

[(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane has a molecular weight of 659.30 g/mol, XLogP of 9.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,9bR)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-7-yl]-tributylstannane is sourced from PubChem (CID 46180587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).